(E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

C31H32BrN7O — CID 25019962

IUPAC(E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
SMILESCN1CCN(C[C@@H](NC(=O)/C(=C/c2[nH]nc3ncccc23)c2cn(C)c3ccc(Br)cc23)c2ccccc2)CC1
InChIInChI=1S/C31H32BrN7O/c1-37-13-15-39(16-14-37)20-28(21-7-4-3-5-8-21)34-31(40)25(18-27-23-9-6-12-33-30(23)36-35-27)26-19-38(2)29-11-10-22(32)17-24(26)29/h3-12,17-19,28H,13-16,20H2,1-2H3,(H,34,40)(H,33,35,36)/b25-18+/t28-/m1/s1
InChIKeyMADIEJXWZLDTMO-RFZPLYKNSA-N
MW598.55 g/mol
LogP4.86
Rot. Bonds7

About (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide

(E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (PubChem CID 25019962) has the molecular formula C31H32BrN7O and a molecular weight of 598.55 g/mol. Its IUPAC name is (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
PubChem CID25019962
Molecular FormulaC31H32BrN7O
Molecular Weight598.55 g/mol
Exact Mass597.19
IUPAC Name(E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide
SMILESCN1CCN(C[C@@H](NC(=O)/C(=C/c2[nH]nc3ncccc23)c2cn(C)c3ccc(Br)cc23)c2ccccc2)CC1
InChIInChI=1S/C31H32BrN7O/c1-37-13-15-39(16-14-37)20-28(21-7-4-3-5-8-21)34-31(40)25(18-27-23-9-6-12-33-30(23)36-35-27)26-19-38(2)29-11-10-22(32)17-24(26)29/h3-12,17-19,28H,13-16,20H2,1-2H3,(H,34,40)(H,33,35,36)/b25-18+/t28-/m1/s1
InChIKeyMADIEJXWZLDTMO-RFZPLYKNSA-N
XLogP4.86
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.55
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-bromophenyl)-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]methanone
CID 53324912
3-(1-Methylindol-3-yl)-4-[1-(3-piperidin-1-ylpropyl)pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
CID 45272589
3-(5-Bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727276
3-(6-Bromo-1-methylindol-3-yl)-4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrrole-2,5-dione
CID 118727277
(E)-N-[4-[(3R)-3-[[5-bromo-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
CID 164623114
N-(6-cyclopropyl-1-methylpiperidin-3-yl)-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-5-carboxamide
CID 70652269
2-(2H-indazol-3-yl)-N-[5-(7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]acetamide
CID 90683669
US10618897, Example 10
CID 130301954
N-[5-[3-(1H-pyrrolo[3,2-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137145055
(6-(4-((4-(1H-py razol-4-yl)phenyl) amino)pyrimidin-2-yl)-1-methyl-1H-indol-2-yl)((3R,4R)-3-bromo-4-fluoropyrrolidin-1-yl)methanone
CID 137387717
3-(1-methylindol-3-yl)-1-phenyl-4-(2H-pyrazolo[3,4-b]pyridin-3-yl)pyrrole-2,5-dione
CID 45270026
3-(1-Methylindol-3-yl)-4-[1-[3-(4-methylpiperazin-1-yl)propyl]pyrazolo[5,4-b]pyridin-3-yl]pyrrole-2,5-dione
CID 45270879

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The IUPAC name of (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide (CID 25019962) is (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The canonical SMILES for (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is CN1CCN(C[C@@H](NC(=O)/C(=C/c2[nH]nc3ncccc23)c2cn(C)c3ccc(Br)cc23)c2ccccc2)CC1.
What is the InChIKey of (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
The InChIKey is MADIEJXWZLDTMO-RFZPLYKNSA-N. The full InChI is InChI=1S/C31H32BrN7O/c1-37-13-15-39(16-14-37)20-28(21-7-4-3-5-8-21)34-31(40)25(18-27-23-9-6-12-33-30(23)36-35-27)26-19-38(2)29-11-10-22(32)17-24(26)29/h3-12,17-19,28H,13-16,20H2,1-2H3,(H,34,40)(H,33,35,36)/b25-18+/t28-/m1/s1.
What are the key properties of (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide?
(E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide has a molecular weight of 598.55 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-bromo-1-methylindol-3-yl)-N-[(1S)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enamide is sourced from PubChem (CID 25019962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).